[Wien] LDA+U

[Tomohiko Tasaka]

Hello,

Did you execute LDA+U calculation with different
configuration before(e.g. single orbital u)?
Maybe, case.dmat* files are damaged. please try to update them.

For example,

$ runsp -dm -i 1
$ runsp -orb

or

$ rm *.dmat*
$ runsp -orb


With best regards,
Tomo


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
Tulika Maitra
Sent: Tuesday, June 30, 2009 8:51 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U


Dear Dr. Wu,

No the case.dmatup file is not empty. The density matrices are written in 
it. I am not doing a complex calculation.

Thanks for any help.

-best regards

Tulika Maitra
------------------------------------------------------

On Tue, 30 Jun 2009, wu at ph2.uni-koeln.de wrote:

> Is your case.dmatup file void ?
> Did you run a complex calculation which needs
> case.indmc file?
> 
> regards -- H. Wu
> 
> >
> > Dear Wien-users,
> >
> > I wanted to know if it is possible to apply U in two orbitals of the same
> > atom (for example d and f orbitals of the same atom). From the user guide
> > and mailing list discussions it seems to be possible. But when I tried to
> > do such a calculation I encountered the following problem. I am using
> > Wien2k_08.2 version.
> >
> > The first scf cycle was OK. In the second cycle it stops at 'orb -up'
> > after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open
> > file 'case.dmatup' whereas in the case.dmatup the density matrices for
> > both d and f orbitals are written. I don't really understand where is the
> > problem.
> >
> > My input files are given below:
> >
> > case.inorb
> >
> >  1  1  0                     nmod, natorb, ipr
> > PRATT  1.0                   BROYD/PRATT, mixing
> >   1 2 2 3                    iatom nlorb, lorb
> >   1                          nsic 0..AFM, 1..SIC, 2..HFM
> >    0.37 0.00        U J (Ry)   Note: we recommend to use U_eff =
> >    0.52 0.00        U J
> >
> > case.indm
> > -9.                  Emin cutoff energy
> >  1                   number of atoms for which density matrix is
> > calculated
> >  1  2  2  3          index of 1st atom, number of L's, L1
> >  0 0           r-index, (l,s)index
> >
> >
> > Thanks for any help.
> >
> > With regards
> >
> > Tulika Maitra
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> 
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